ID: ALA1950276
Max Phase: Preclinical
Molecular Formula: C22H27N5O7
Molecular Weight: 473.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)c1cccc(NC(C)=O)c1
Standard InChI: InChI=1S/C22H27N5O7/c1-3-34-20(31)10-9-19(30)27(13-18(23)29)25-21(32)17-8-5-11-26(17)22(33)15-6-4-7-16(12-15)24-14(2)28/h4,6-7,9-10,12,17H,3,5,8,11,13H2,1-2H3,(H2,23,29)(H,24,28)(H,25,32)/b10-9+/t17-/m0/s1
Standard InChI Key: VSXXTRXNUDEBBG-FVNWOWOISA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 473.49 | Molecular Weight (Monoisotopic): 473.1910 | AlogP: -0.29 | #Rotatable Bonds: 8 |
| Polar Surface Area: 168.21 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.01 | CX Basic pKa: | CX LogP: -0.98 | CX LogD: -0.98 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.26 | Np Likeness Score: -1.13 |
| 1. Lee J, Bogyo M.. (2012) Synthesis and evaluation of aza-peptidyl inhibitors of the lysosomal asparaginyl endopeptidase, legumain., 22 (3): [PMID:22243962] [10.1016/j.bmcl.2011.12.079] |
Source(1):
